tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride

C48H70BrClF2N4O10 — CID 160530661

IUPACtert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride
SMILESC.CCCCCOc1ccc(F)cc1C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CCCCCOc1ccc(F)cc1C1(C#N)CCNCC1.CCOC(=O)CCCBr.Cl.O=C=O.O=C=O
InChIInChI=1S/C22H31FN2O3.C17H23FN2O.C6H11BrO2.2CO2.CH4.ClH/c1-5-6-7-14-27-19-9-8-17(23)15-18(19)22(16-24)10-12-25(13-11-22)20(26)28-21(2,3)4;1-2-3-4-11-21-16-6-5-14(18)12-15(16)17(13-19)7-9-20-10-8-17;1-2-9-6(8)4-3-5-7;2*2-1-3;;/h8-9,15H,5-7,10-14H2,1-4H3;5-6,12,20H,2-4,7-11H2,1H3;2-5H2,1H3;;;1H4;1H
InChIKeyDHSPABXXLXRWDY-UHFFFAOYSA-N
MW1016.46 g/mol
LogP10.34
Rot. Bonds16

About tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride

tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride (PubChem CID 160530661) has the molecular formula C48H70BrClF2N4O10 and a molecular weight of 1016.46 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride
PubChem CID160530661
Molecular FormulaC48H70BrClF2N4O10
Molecular Weight1016.46 g/mol
Exact Mass1014.39
IUPAC Nametert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride
SMILESC.CCCCCOc1ccc(F)cc1C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CCCCCOc1ccc(F)cc1C1(C#N)CCNCC1.CCOC(=O)CCCBr.Cl.O=C=O.O=C=O
InChIInChI=1S/C22H31FN2O3.C17H23FN2O.C6H11BrO2.2CO2.CH4.ClH/c1-5-6-7-14-27-19-9-8-17(23)15-18(19)22(16-24)10-12-25(13-11-22)20(26)28-21(2,3)4;1-2-3-4-11-21-16-6-5-14(18)12-15(16)17(13-19)7-9-20-10-8-17;1-2-9-6(8)4-3-5-7;2*2-1-3;;/h8-9,15H,5-7,10-14H2,1-4H3;5-6,12,20H,2-4,7-11H2,1H3;2-5H2,1H3;;;1H4;1H
InChIKeyDHSPABXXLXRWDY-UHFFFAOYSA-N
XLogP10.34
TPSA202.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.46
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
CID 126742922
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
tert-butyl 4-cyano-4-(4-fluoro-5-triethylsilyl-2-pyridinyl)piperidine-1-carboxylate
CID 44514533
1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
CID 167573528
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 163993039
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride?
The IUPAC name of tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride (CID 160530661) is tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride is C.CCCCCOc1ccc(F)cc1C1(C#N)CCN(C(=O)OC(C)(C)C)CC1.CCCCCOc1ccc(F)cc1C1(C#N)CCNCC1.CCOC(=O)CCCBr.Cl.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride?
The InChIKey is DHSPABXXLXRWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3.C17H23FN2O.C6H11BrO2.2CO2.CH4.ClH/c1-5-6-7-14-27-19-9-8-17(23)15-18(19)22(16-24)10-12-25(13-11-22)20(26)28-21(2,3)4;1-2-3-4-11-21-16-6-5-14(18)12-15(16)17(13-19)7-9-20-10-8-17;1-2-9-6(8)4-3-5-7;2*2-1-3;;/h8-9,15H,5-7,10-14H2,1-4H3;5-6,12,20H,2-4,7-11H2,1H3;2-5H2,1H3;;;1H4;1H.
What are the key properties of tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride?
tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride has a molecular weight of 1016.46 g/mol, XLogP of 10.34, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-(5-fluoro-2-pentoxyphenyl)piperidine-1-carboxylate;bis(carbon dioxide);ethyl 4-bromobutanoate;4-(5-fluoro-2-pentoxyphenyl)piperidine-4-carbonitrile;methane;hydrochloride is sourced from PubChem (CID 160530661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).